# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
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#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_shelx

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H17 N3 O, 2(H2 O)'
_chemical_formula_sum            'C21 H21 N3 O3'
_chemical_formula_weight         363.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.5526(11)
_cell_length_b                   10.809(2)
_cell_length_c                   16.095(3)
_cell_angle_alpha                93.298(10)
_cell_angle_beta                 91.208(9)
_cell_angle_gamma                98.123(10)
_cell_volume                     954.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1804
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      22.39

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_F_000             384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.086
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.664
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   
;
 SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction 
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13904
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.907
_diffrn_reflns_theta_max         26.572
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             3860
_reflns_number_gt                1907
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR-92 (Altomare et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0797P)²+0.0675P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3860
_refine_ls_number_parameters     257
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1657
_refine_ls_wR_factor_gt          0.1306
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_restrained_S_all      0.933
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.2310(5) 0.2483(2) 0.18726(17) 0.0606(7) Uani 1 1 d . . . . .
C2 C -0.4328(6) 0.1828(3) 0.1450(2) 0.0833(9) Uani 1 1 d . . . . .
H2 H -0.4765 0.2057 0.0926 0.100 Uiso 1 1 calc R U . . .
C3 C -0.5688(6) 0.0845(3) 0.1795(2) 0.0915(10) Uani 1 1 d . . . . .
H3 H -0.7040 0.0409 0.1504 0.110 Uiso 1 1 calc R U . . .
C4 C -0.5065(6) 0.0497(3) 0.2573(2) 0.0903(10) Uani 1 1 d . . . . .
H4 H -0.5997 -0.0168 0.2810 0.108 Uiso 1 1 calc R U . . .
C5 C -0.3064(6) 0.1139(2) 0.2995(2) 0.0806(9) Uani 1 1 d . . . . .
H5 H -0.2650 0.0903 0.3520 0.097 Uiso 1 1 calc R U . . .
C6 C -0.1630(5) 0.2141(2) 0.26553(16) 0.0566(7) Uani 1 1 d . . . . .
C7 C 0.0422(5) 0.2831(2) 0.31152(16) 0.0593(7) Uani 1 1 d . . . . .
H7 H 0.0828 0.2576 0.3636 0.071 Uiso 1 1 calc R U . . .
C8 C 0.3723(4) 0.4439(2) 0.33018(14) 0.0509(6) Uani 1 1 d . . . . .
C9 C 0.5068(5) 0.3893(2) 0.38797(16) 0.0634(7) Uani 1 1 d . . . . .
H9 H 0.4647 0.3052 0.3979 0.076 Uiso 1 1 calc R U . . .
C10 C 0.7026(5) 0.4592(3) 0.43069(18) 0.0761(8) Uani 1 1 d . . . . .
H10 H 0.7919 0.4219 0.4692 0.091 Uiso 1 1 calc R U . . .
C11 C 0.7663(5) 0.5827(3) 0.41688(17) 0.0759(8) Uani 1 1 d . . . . .
H11 H 0.8980 0.6294 0.4462 0.091 Uiso 1 1 calc R U . . .
C12 C 0.6364(5) 0.6378(2) 0.35992(16) 0.0635(7) Uani 1 1 d . . . . .
H12 H 0.6804 0.7222 0.3511 0.076 Uiso 1 1 calc R U . . .
C13 C 0.4406(4) 0.5703(2) 0.31514(14) 0.0489(6) Uani 1 1 d . . . . .
C14 C 0.3031(4) 0.6331(2) 0.25488(14) 0.0480(6) Uani 1 1 d . . . . .
C15 C 0.0739(4) 0.7517(2) 0.20011(16) 0.0547(6) Uani 1 1 d . . . . .
C16 C -0.0831(5) 0.8366(3) 0.1834(2) 0.0746(8) Uani 1 1 d . . . . .
H16 H -0.1428 0.8843 0.2261 0.090 Uiso 1 1 calc R U . . .
C17 C -0.1476(6) 0.8481(3) 0.1015(2) 0.0872(10) Uani 1 1 d . . . . .
H17 H -0.2544 0.9039 0.0891 0.105 Uiso 1 1 calc R U . . .
C18 C -0.0586(6) 0.7794(3) 0.0375(2) 0.0834(9) Uani 1 1 d . . . . .
H18 H -0.1032 0.7916 -0.0172 0.100 Uiso 1 1 calc R U . . .
C19 C 0.0939(5) 0.6937(3) 0.05232(17) 0.0702(8) Uani 1 1 d . . . . .
H19 H 0.1521 0.6464 0.0091 0.084 Uiso 1 1 calc R U . . .
C20 C 0.1576(4) 0.6807(2) 0.13475(15) 0.0531(6) Uani 1 1 d . . . . .
C21 C 0.4516(5) 0.5239(2) 0.12709(16) 0.0678(7) Uani 1 1 d . . . . .
H21B H 0.3479 0.4586 0.0953 0.102 Uiso 1 1 calc R U . . .
H21A H 0.5485 0.4874 0.1665 0.102 Uiso 1 1 calc R U . . .
H21C H 0.5563 0.5718 0.0903 0.102 Uiso 1 1 calc R U . . .
N1 N 0.1708(4) 0.37824(16) 0.28367(12) 0.0524(5) Uani 1 1 d . . . . .
N2 N 0.3036(3) 0.60515(17) 0.17115(12) 0.0511(5) Uani 1 1 d . . . . .
N3 N 0.1709(4) 0.72084(17) 0.27513(12) 0.0545(5) Uani 1 1 d . . . . .
O1 O -0.1076(4) 0.34601(18) 0.15150(11) 0.0784(6) Uani 1 1 d . . . . .
H1 H 0.0069 0.3777 0.1823 0.094 Uiso 1 1 calc R U . . .
O1W O 0.2135(5) 0.8505(2) 0.43829(15) 0.1042(8) Uani 1 1 d D . . . .
H11W H 0.181(7) 0.817(3) 0.3884(13) 0.125 Uiso 1 1 d D U . . .
H12W H 0.363(4) 0.857(3) 0.453(2) 0.125 Uiso 1 1 d D U . . .
O2W O 0.2762(6) 0.1122(2) 0.49095(18) 0.1169(9) Uani 1 1 d D . . . .
H21W H 0.253(7) 0.0329(19) 0.470(2) 0.140 Uiso 1 1 d D U . . .
H22W H 0.144(5) 0.122(4) 0.517(2) 0.140 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.341(3) . ?
C1 C2 1.381(4) . ?
C1 C6 1.393(4) . ?
C2 C3 1.365(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.380(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.395(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.437(3) . ?
C7 N1 1.275(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.390(3) . ?
C8 C13 1.401(3) . ?
C8 N1 1.412(3) . ?
C9 C10 1.379(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.363(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.368(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.384(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.475(3) . ?
C14 N3 1.310(3) . ?
C14 N2 1.364(3) . ?
C15 C16 1.385(4) . ?
C15 N3 1.389(3) . ?
C15 C20 1.393(3) . ?
C16 C17 1.375(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.377(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.368(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.386(3) . ?
C19 H19 0.9300 . ?
C20 N2 1.375(3) . ?
C21 N2 1.452(3) . ?
C21 H21B 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21C 0.9600 . ?
O1 H1 0.8200 . ?
O1W H11W 0.868(18) . ?
O1W H12W 0.851(18) . ?
O2W H21W 0.895(18) . ?
O2W H22W 0.872(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 118.2(3) . . ?
O1 C1 C6 121.7(2) . . ?
C2 C1 C6 120.1(3) . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 120.3(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 121.5(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 118.0(3) . . ?
C1 C6 C7 121.0(2) . . ?
C5 C6 C7 120.9(3) . . ?
N1 C7 C6 122.5(2) . . ?
N1 C7 H7 118.8 . . ?
C6 C7 H7 118.8 . . ?
C9 C8 C13 119.1(2) . . ?
C9 C8 N1 123.6(2) . . ?
C13 C8 N1 117.4(2) . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 119.9(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 121.2(3) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C12 C13 C8 119.0(2) . . ?
C12 C13 C14 119.7(2) . . ?
C8 C13 C14 121.3(2) . . ?
N3 C14 N2 113.1(2) . . ?
N3 C14 C13 124.4(2) . . ?
N2 C14 C13 122.5(2) . . ?
C16 C15 N3 130.7(3) . . ?
C16 C15 C20 119.6(2) . . ?
N3 C15 C20 109.7(2) . . ?
C17 C16 C15 117.8(3) . . ?
C17 C16 H16 121.1 . . ?
C15 C16 H16 121.1 . . ?
C16 C17 C18 121.9(3) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C19 C18 C17 121.5(3) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C18 C19 C20 116.9(3) . . ?
C18 C19 H19 121.6 . . ?
C20 C19 H19 121.6 . . ?
N2 C20 C19 132.0(2) . . ?
N2 C20 C15 105.7(2) . . ?
C19 C20 C15 122.3(2) . . ?
N2 C21 H21B 109.5 . . ?
N2 C21 H21A 109.5 . . ?
H21B C21 H21A 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
C7 N1 C8 121.2(2) . . ?
C14 N2 C20 106.6(2) . . ?
C14 N2 C21 127.3(2) . . ?
C20 N2 C21 125.6(2) . . ?
C14 N3 C15 105.0(2) . . ?
C1 O1 H1 109.5 . . ?
H11W O1W H12W 113(4) . . ?
H21W O2W H22W 106(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -178.3(3) . . . . ?
C6 C1 C2 C3 0.5(4) . . . . ?
C1 C2 C3 C4 0.2(5) . . . . ?
C2 C3 C4 C5 -0.4(5) . . . . ?
C3 C4 C5 C6 -0.1(5) . . . . ?
O1 C1 C6 C5 177.8(2) . . . . ?
C2 C1 C6 C5 -1.0(4) . . . . ?
O1 C1 C6 C7 0.5(4) . . . . ?
C2 C1 C6 C7 -178.2(2) . . . . ?
C4 C5 C6 C1 0.8(4) . . . . ?
C4 C5 C6 C7 178.1(3) . . . . ?
C1 C6 C7 N1 0.2(4) . . . . ?
C5 C6 C7 N1 -177.0(2) . . . . ?
C13 C8 C9 C10 0.9(4) . . . . ?
N1 C8 C9 C10 179.5(2) . . . . ?
C8 C9 C10 C11 0.1(4) . . . . ?
C9 C10 C11 C12 -0.4(4) . . . . ?
C10 C11 C12 C13 -0.4(4) . . . . ?
C11 C12 C13 C8 1.4(4) . . . . ?
C11 C12 C13 C14 179.4(2) . . . . ?
C9 C8 C13 C12 -1.7(3) . . . . ?
N1 C8 C13 C12 179.6(2) . . . . ?
C9 C8 C13 C14 -179.6(2) . . . . ?
N1 C8 C13 C14 1.7(3) . . . . ?
C12 C13 C14 N3 -66.5(3) . . . . ?
C8 C13 C14 N3 111.4(3) . . . . ?
C12 C13 C14 N2 113.0(3) . . . . ?
C8 C13 C14 N2 -69.1(3) . . . . ?
N3 C15 C16 C17 179.5(3) . . . . ?
C20 C15 C16 C17 -0.8(4) . . . . ?
C15 C16 C17 C18 -0.8(4) . . . . ?
C16 C17 C18 C19 1.7(5) . . . . ?
C17 C18 C19 C20 -1.0(4) . . . . ?
C18 C19 C20 N2 179.9(2) . . . . ?
C18 C19 C20 C15 -0.6(4) . . . . ?
C16 C15 C20 N2 -178.9(2) . . . . ?
N3 C15 C20 N2 0.9(2) . . . . ?
C16 C15 C20 C19 1.5(4) . . . . ?
N3 C15 C20 C19 -178.7(2) . . . . ?
C6 C7 N1 C8 -179.7(2) . . . . ?
C9 C8 N1 C7 27.2(3) . . . . ?
C13 C8 N1 C7 -154.1(2) . . . . ?
N3 C14 N2 C20 -0.5(2) . . . . ?
C13 C14 N2 C20 179.92(19) . . . . ?
N3 C14 N2 C21 172.3(2) . . . . ?
C13 C14 N2 C21 -7.2(3) . . . . ?
C19 C20 N2 C14 179.3(2) . . . . ?
C15 C20 N2 C14 -0.2(2) . . . . ?
C19 C20 N2 C21 6.3(4) . . . . ?
C15 C20 N2 C21 -173.2(2) . . . . ?
N2 C14 N3 C15 1.1(2) . . . . ?
C13 C14 N3 C15 -179.4(2) . . . . ?
C16 C15 N3 C14 178.6(2) . . . . ?
C20 C15 N3 C14 -1.2(2) . . . . ?

_refine_diff_density_max         0.208
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.036

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 1005120'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H32 Cu2 N8 O8'
_chemical_formula_sum            'C42 H32 Cu2 N8 O8'
_chemical_formula_weight         903.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.265(2)
_cell_length_b                   10.433(2)
_cell_length_c                   17.873(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.202(11)
_cell_angle_gamma                90.00
_cell_volume                     1909.0(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1834
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      21.68

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             924
_exptl_absorpt_coefficient_mu    1.182
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6061
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   
'SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15497
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_av_sigmaI/netI    0.0916
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         27.34
_reflns_number_total             4267
_reflns_number_gt                2485
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Sir-92 (altomare et al., 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0428P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4267
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.1140
_refine_ls_wR_factor_gt          0.0943
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_restrained_S_all      0.990
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.1370(3) 0.9908(3) -0.11479(18) 0.0285(8) Uani 1 1 d . . .
C2 C 1.0917(4) 1.0481(3) -0.1823(2) 0.0354(9) Uani 1 1 d . . .
H2 H 1.0170 1.0987 -0.1842 0.042 Uiso 1 1 calc R . .
C3 C 1.1570(4) 1.0304(4) -0.2461(2) 0.0422(10) Uani 1 1 d . . .
H3 H 1.1256 1.0690 -0.2907 0.051 Uiso 1 1 calc R . .
C4 C 1.2684(4) 0.9561(4) -0.2448(2) 0.0454(10) Uani 1 1 d . . .
H4 H 1.3102 0.9432 -0.2886 0.054 Uiso 1 1 calc R . .
C5 C 1.3171(4) 0.9015(3) -0.1793(2) 0.0387(9) Uani 1 1 d . . .
H5 H 1.3933 0.8531 -0.1784 0.046 Uiso 1 1 calc R . .
C6 C 1.2527(3) 0.9177(3) -0.11266(19) 0.0297(8) Uani 1 1 d . . .
C7 C 1.3164(4) 0.8605(3) -0.0467(2) 0.0333(9) Uani 1 1 d . . .
H7 H 1.3999 0.8280 -0.0511 0.040 Uiso 1 1 calc R . .
C8 C 1.3526(4) 0.8005(3) 0.0799(2) 0.0329(8) Uani 1 1 d . . .
C9 C 1.4812(4) 0.8382(3) 0.0914(2) 0.0413(10) Uani 1 1 d . . .
H9 H 1.5182 0.8889 0.0558 0.050 Uiso 1 1 calc R . .
C10 C 1.5556(4) 0.8019(4) 0.1550(2) 0.0477(10) Uani 1 1 d . . .
H10 H 1.6428 0.8263 0.1617 0.057 Uiso 1 1 calc R . .
C11 C 1.5008(4) 0.7294(4) 0.2085(2) 0.0495(11) Uani 1 1 d . . .
H11 H 1.5497 0.7092 0.2528 0.059 Uiso 1 1 calc R . .
C12 C 1.3743(4) 0.6865(4) 0.1973(2) 0.0463(10) Uani 1 1 d . . .
H12 H 1.3393 0.6356 0.2335 0.056 Uiso 1 1 calc R . .
C13 C 1.2975(4) 0.7186(3) 0.1321(2) 0.0347(9) Uani 1 1 d . . .
C14 C 1.1642(4) 0.6705(3) 0.1164(2) 0.0359(9) Uani 1 1 d . . .
C15 C 0.9951(4) 0.5397(3) 0.0998(2) 0.0375(9) Uani 1 1 d . . .
C16 C 0.9084(5) 0.4376(4) 0.0926(2) 0.0520(12) Uani 1 1 d . . .
H16 H 0.9330 0.3553 0.1078 0.062 Uiso 1 1 calc R . .
C17 C 0.7848(5) 0.4636(4) 0.0619(2) 0.0578(13) Uani 1 1 d . . .
H17 H 0.7242 0.3973 0.0573 0.069 Uiso 1 1 calc R . .
C18 C 0.7466(4) 0.5857(4) 0.0374(2) 0.0535(11) Uani 1 1 d . . .
H18 H 0.6619 0.5991 0.0166 0.064 Uiso 1 1 calc R . .
C19 C 0.8333(4) 0.6872(4) 0.0437(2) 0.0437(10) Uani 1 1 d . . .
H19 H 0.8086 0.7690 0.0276 0.052 Uiso 1 1 calc R . .
C20 C 0.9585(4) 0.6623(3) 0.0748(2) 0.0342(9) Uani 1 1 d . . .
C21 C 1.2018(4) 0.4390(3) 0.1578(2) 0.0601(13) Uani 1 1 d . . .
H21A H 1.1671 0.3607 0.1363 0.090 Uiso 1 1 calc R . .
H21B H 1.1975 0.4367 0.2112 0.090 Uiso 1 1 calc R . .
H21C H 1.2911 0.4486 0.1461 0.090 Uiso 1 1 calc R . .
N1 N 1.2701(3) 0.8498(2) 0.01775(16) 0.0298(7) Uani 1 1 d . . .
N2 N 1.1248(3) 0.5478(3) 0.12668(16) 0.0393(8) Uani 1 1 d . . .
N3 N 1.0665(3) 0.7425(3) 0.08610(16) 0.0326(7) Uani 1 1 d . . .
N4 N 1.2993(3) 1.1033(3) 0.1269(2) 0.0437(8) Uani 1 1 d . . .
O1 O 1.0713(2) 1.0077(2) -0.05328(12) 0.0316(6) Uani 1 1 d . . .
O2 O 1.1921(3) 1.0437(3) 0.13040(16) 0.0597(8) Uani 1 1 d . . .
O3 O 1.3552(3) 1.1432(4) 0.18568(19) 0.0803(11) Uani 1 1 d . . .
O4 O 1.3458(3) 1.1204(3) 0.06627(17) 0.0616(8) Uani 1 1 d . . .
Cu1 Cu 1.09979(4) 0.91265(4) 0.04212(2) 0.03188(15) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.342(4) . ?
C1 C2 1.395(5) . ?
C1 C6 1.411(4) . ?
C2 C3 1.377(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.380(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.364(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.413(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.436(5) . ?
C7 N1 1.282(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.379(5) . ?
C8 C13 1.413(5) . ?
C8 N1 1.441(4) . ?
C9 C10 1.375(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.371(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.374(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.398(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.466(5) . ?
C14 N3 1.335(4) . ?
C14 N2 1.358(4) . ?
C15 N2 1.385(5) . ?
C15 C16 1.387(5) . ?
C15 C20 1.398(5) . ?
C16 C17 1.372(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.394(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.382(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.386(5) . ?
C19 H19 0.9300 . ?
C20 N3 1.392(4) . ?
C21 N2 1.469(5) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
N1 Cu1 1.946(3) . ?
N3 Cu1 1.982(3) . ?
N4 O4 1.229(4) . ?
N4 O3 1.232(4) . ?
N4 O2 1.269(4) . ?
O1 Cu1 1.966(2) 3_775 ?
O1 Cu1 1.976(2) . ?
O2 Cu1 2.245(3) . ?
Cu1 O1 1.966(2) 3_775 ?
Cu1 Cu1 3.0550(9) 3_775 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 119.8(3) . . ?
O1 C1 C6 121.4(3) . . ?
C2 C1 C6 118.8(3) . . ?
C3 C2 C1 120.5(4) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 121.0(4) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.6(4) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 119.2(3) . . ?
C1 C6 C7 125.4(3) . . ?
C5 C6 C7 115.4(3) . . ?
N1 C7 C6 126.7(3) . . ?
N1 C7 H7 116.7 . . ?
C6 C7 H7 116.7 . . ?
C9 C8 C13 119.9(3) . . ?
C9 C8 N1 121.0(3) . . ?
C13 C8 N1 118.9(3) . . ?
C10 C9 C8 120.8(4) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C11 C10 C9 119.8(4) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 120.7(4) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C13 120.8(4) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C8 117.8(4) . . ?
C12 C13 C14 122.6(3) . . ?
C8 C13 C14 119.6(3) . . ?
N3 C14 N2 111.3(3) . . ?
N3 C14 C13 123.2(3) . . ?
N2 C14 C13 125.4(4) . . ?
N2 C15 C16 132.3(4) . . ?
N2 C15 C20 106.5(3) . . ?
C16 C15 C20 121.1(4) . . ?
C17 C16 C15 117.0(4) . . ?
C17 C16 H16 121.5 . . ?
C15 C16 H16 121.5 . . ?
C16 C17 C18 122.4(4) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
C19 C18 C17 120.6(4) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 117.5(4) . . ?
C18 C19 H19 121.3 . . ?
C20 C19 H19 121.3 . . ?
C19 C20 N3 130.6(3) . . ?
C19 C20 C15 121.3(4) . . ?
N3 C20 C15 108.1(3) . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C7 N1 C8 119.2(3) . . ?
C7 N1 Cu1 124.7(3) . . ?
C8 N1 Cu1 115.8(2) . . ?
C14 N2 C15 107.4(3) . . ?
C14 N2 C21 128.5(4) . . ?
C15 N2 C21 124.1(3) . . ?
C14 N3 C20 106.7(3) . . ?
C14 N3 Cu1 121.2(2) . . ?
C20 N3 Cu1 129.7(2) . . ?
O4 N4 O3 121.1(4) . . ?
O4 N4 O2 120.6(4) . . ?
O3 N4 O2 118.4(3) . . ?
C1 O1 Cu1 130.1(2) . 3_775 ?
C1 O1 Cu1 126.1(2) . . ?
Cu1 O1 Cu1 101.61(10) 3_775 . ?
N4 O2 Cu1 125.9(2) . . ?
N1 Cu1 O1 171.42(10) . 3_775 ?
N1 Cu1 O1 93.13(10) . . ?
O1 Cu1 O1 78.39(10) 3_775 . ?
N1 Cu1 N3 88.32(11) . . ?
O1 Cu1 N3 99.03(10) 3_775 . ?
O1 Cu1 N3 140.65(11) . . ?
N1 Cu1 O2 91.30(11) . . ?
O1 Cu1 O2 90.32(10) 3_775 . ?
O1 Cu1 O2 109.20(11) . . ?
N3 Cu1 O2 110.08(12) . . ?
N1 Cu1 Cu1 132.20(9) . 3_775 ?
O1 Cu1 Cu1 39.30(6) 3_775 3_775 ?
O1 Cu1 Cu1 39.08(6) . 3_775 ?
N3 Cu1 Cu1 126.95(9) . 3_775 ?
O2 Cu1 Cu1 102.49(8) . 3_775 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -179.2(3) . . . . ?
C6 C1 C2 C3 1.9(5) . . . . ?
C1 C2 C3 C4 -0.2(6) . . . . ?
C2 C3 C4 C5 -1.6(6) . . . . ?
C3 C4 C5 C6 1.5(6) . . . . ?
O1 C1 C6 C5 179.1(3) . . . . ?
C2 C1 C6 C5 -1.9(5) . . . . ?
O1 C1 C6 C7 -3.5(5) . . . . ?
C2 C1 C6 C7 175.4(3) . . . . ?
C4 C5 C6 C1 0.3(5) . . . . ?
C4 C5 C6 C7 -177.3(3) . . . . ?
C1 C6 C7 N1 11.2(6) . . . . ?
C5 C6 C7 N1 -171.4(3) . . . . ?
C13 C8 C9 C10 -2.9(5) . . . . ?
N1 C8 C9 C10 173.0(3) . . . . ?
C8 C9 C10 C11 -1.4(6) . . . . ?
C9 C10 C11 C12 3.8(6) . . . . ?
C10 C11 C12 C13 -1.7(6) . . . . ?
C11 C12 C13 C8 -2.5(5) . . . . ?
C11 C12 C13 C14 177.3(3) . . . . ?
C9 C8 C13 C12 4.8(5) . . . . ?
N1 C8 C13 C12 -171.2(3) . . . . ?
C9 C8 C13 C14 -175.1(3) . . . . ?
N1 C8 C13 C14 8.9(5) . . . . ?
C12 C13 C14 N3 139.7(4) . . . . ?
C8 C13 C14 N3 -40.4(5) . . . . ?
C12 C13 C14 N2 -43.9(5) . . . . ?
C8 C13 C14 N2 136.0(4) . . . . ?
N2 C15 C16 C17 -179.0(4) . . . . ?
C20 C15 C16 C17 -1.9(5) . . . . ?
C15 C16 C17 C18 1.2(6) . . . . ?
C16 C17 C18 C19 -0.4(6) . . . . ?
C17 C18 C19 C20 0.2(6) . . . . ?
C18 C19 C20 N3 177.8(3) . . . . ?
C18 C19 C20 C15 -0.8(5) . . . . ?
N2 C15 C20 C19 179.5(3) . . . . ?
C16 C15 C20 C19 1.7(5) . . . . ?
N2 C15 C20 N3 0.6(4) . . . . ?
C16 C15 C20 N3 -177.2(3) . . . . ?
C6 C7 N1 C8 -174.1(3) . . . . ?
C6 C7 N1 Cu1 -1.2(5) . . . . ?
C9 C8 N1 C7 42.0(5) . . . . ?
C13 C8 N1 C7 -142.0(3) . . . . ?
C9 C8 N1 Cu1 -131.6(3) . . . . ?
C13 C8 N1 Cu1 44.4(4) . . . . ?
N3 C14 N2 C15 1.4(4) . . . . ?
C13 C14 N2 C15 -175.3(3) . . . . ?
N3 C14 N2 C21 179.6(3) . . . . ?
C13 C14 N2 C21 2.8(6) . . . . ?
C16 C15 N2 C14 176.2(4) . . . . ?
C20 C15 N2 C14 -1.2(4) . . . . ?
C16 C15 N2 C21 -2.0(6) . . . . ?
C20 C15 N2 C21 -179.4(3) . . . . ?
N2 C14 N3 C20 -1.1(4) . . . . ?
C13 C14 N3 C20 175.8(3) . . . . ?
N2 C14 N3 Cu1 -165.4(2) . . . . ?
C13 C14 N3 Cu1 11.4(4) . . . . ?
C19 C20 N3 C14 -178.5(4) . . . . ?
C15 C20 N3 C14 0.3(4) . . . . ?
C19 C20 N3 Cu1 -16.0(5) . . . . ?
C15 C20 N3 Cu1 162.8(2) . . . . ?
C2 C1 O1 Cu1 8.6(4) . . . 3_775 ?
C6 C1 O1 Cu1 -172.5(2) . . . 3_775 ?
C2 C1 O1 Cu1 168.7(2) . . . . ?
C6 C1 O1 Cu1 -12.4(4) . . . . ?
O4 N4 O2 Cu1 19.2(5) . . . . ?
O3 N4 O2 Cu1 -160.7(3) . . . . ?
C7 N1 Cu1 O1 -9.8(3) . . . . ?
C8 N1 Cu1 O1 163.4(2) . . . . ?
C7 N1 Cu1 N3 130.9(3) . . . . ?
C8 N1 Cu1 N3 -55.9(2) . . . . ?
C7 N1 Cu1 O2 -119.1(3) . . . . ?
C8 N1 Cu1 O2 54.1(2) . . . . ?
C7 N1 Cu1 Cu1 -10.9(3) . . . 3_775 ?
C8 N1 Cu1 Cu1 162.31(18) . . . 3_775 ?
C1 O1 Cu1 N1 16.7(3) . . . . ?
Cu1 O1 Cu1 N1 -178.71(11) 3_775 . . . ?
C1 O1 Cu1 O1 -164.6(3) . . . 3_775 ?
Cu1 O1 Cu1 O1 0.0 3_775 . . 3_775 ?
C1 O1 Cu1 N3 -74.5(3) . . . . ?
Cu1 O1 Cu1 N3 90.12(17) 3_775 . . . ?
C1 O1 Cu1 O2 109.2(3) . . . . ?
Cu1 O1 Cu1 O2 -86.24(11) 3_775 . . . ?
C1 O1 Cu1 Cu1 -164.6(3) . . . 3_775 ?
C14 N3 Cu1 N1 29.5(3) . . . . ?
C20 N3 Cu1 N1 -130.9(3) . . . . ?
C14 N3 Cu1 O1 -154.9(2) . . . 3_775 ?
C20 N3 Cu1 O1 44.7(3) . . . 3_775 ?
C14 N3 Cu1 O1 122.4(3) . . . . ?
C20 N3 Cu1 O1 -38.0(3) . . . . ?
C14 N3 Cu1 O2 -61.2(3) . . . . ?
C20 N3 Cu1 O2 138.4(3) . . . . ?
C14 N3 Cu1 Cu1 174.5(2) . . . 3_775 ?
C20 N3 Cu1 Cu1 14.1(3) . . . 3_775 ?
N4 O2 Cu1 N1 35.9(3) . . . . ?
N4 O2 Cu1 O1 -135.6(3) . . . 3_775 ?
N4 O2 Cu1 O1 -57.8(3) . . . . ?
N4 O2 Cu1 N3 124.6(3) . . . . ?
N4 O2 Cu1 Cu1 -97.9(3) . . . 3_775 ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.34
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.078
_database_code_depnum_ccdc_archive 'CCDC 1005121'
